Geometry Comparison
CuO (Copper Monoxide)
distance is atom 1 (Cu) to atom 2 (O)
Experimental bond length is 1.724 Å
original data displayed. press to display differences
differences displayed. press to display original data
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
PM6 |
1.711 |
| composite |
G2 |
1.766 |
Calculated bond length in Å
Methods with standard basis sets
|
|
STO-3G |
3-21G |
3-21G* |
6-31G |
6-31G* |
6-31G** |
6-31+G** |
6-311G* |
6-311G** |
6-31G(2df,p) |
6-311+G(3df,2p) |
TZVP |
| hartree fock |
HF |
|
1.729 |
1.729 |
1.807 |
1.684 |
1.684 |
|
1.803 |
1.803 |
1.674 |
1.795 |
1.805 |
| ROHF |
|
1.661 |
1.661 |
1.795 |
1.767 |
1.767 |
1.865 |
1.845 |
|
1.761 |
1.870 |
|
| density functional |
LSDA |
1.661 |
1.588 |
1.588 |
1.613 |
1.596 |
1.596 |
1.674 |
1.665 |
1.665 |
1.593 |
|
|
| SVWN |
|
1.748 |
|
|
1.595 |
|
1.674 |
|
|
|
|
|
| BLYP |
|
1.622 |
1.622 |
1.651 |
1.634 |
1.634 |
1.731 |
1.718 |
1.718 |
1.630 |
|
|
| B1B95 |
|
|
1.616 |
1.648 |
1.632 |
1.629 |
1.748 |
1.724 |
1.724 |
1.629 |
|
|
| B3LYP |
1.661 |
1.620 |
1.620 |
1.650 |
1.632 |
1.632 |
1.751 |
1.727 |
1.727 |
1.631 |
|
1.763 |
| B3PW91 |
|
1.617 |
1.617 |
1.648 |
1.630 |
1.630 |
1.744 |
1.721 |
1.721 |
1.629 |
|
|
| mPW1PW91 |
1.662 |
1.620 |
1.620 |
1.653 |
1.633 |
1.633 |
1.752 |
|
|
1.633 |
|
|
| M06-2X |
|
|
|
|
1.718 |
|
|
|
|
|
|
|
| PBEPBE |
|
|
|
|
1.625 |
1.625 |
1.718 |
1.705 |
1.705 |
1.622 |
1.721 |
|
| PBEPBEultrafine |
|
|
|
|
1.625 |
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.630 |
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
|
|
1.755 |
1.685 |
1.610 |
|
1.686 |
1.686 |
1.589 |
|
1.714 |
| MP2FU |
|
|
|
1.759 |
1.599 |
1.599 |
|
1.672 |
1.672 |
1.655 |
|
|
| MP4 |
|
1.678 |
|
|
1.670 |
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.606 |
|
1.755 |
|
|
|
|
|
| Configuration interaction |
CID |
|
1.693 |
1.693 |
|
1.635 |
|
|
1.730 |
1.730 |
|
|
|
| CISD |
|
1.683 |
1.683 |
1.743 |
1.620 |
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
|
|
|
1.625 |
|
|
|
|
|
|
|
| QCISD(T) |
|
|
|
|
1.639 |
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
|
|
|
1.703 |
1.639 |
|
|
|
1.613 |
|
|
| CCSD |
|
|
|
|
1.618 |
|
|
1.679 |
1.679 |
1.601 |
|
|
| CCSD(T) |
|
|
|
1.667 |
1.644 |
1.632 |
|
|
|
1.624 |
|
|
Calculated bond length in Å
Methods with effective core potentials (select basis sets)
|
|
CEP-31G |
CEP-31G* |
CEP-121G |
CEP-121G* |
LANL2DZ |
SDD |
| hartree fock |
HF |
1.879 |
|
1.880 |
|
1.902 |
1.869 |
| density functional |
B1B95 |
1.694 |
|
|
|
|
|
| B3LYP |
1.699 |
|
1.700 |
|
1.745 |
1.763 |
| Moller Plesset perturbation |
MP2FC |
1.801 |
|
1.799 |
|
1.854 |
1.793 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
